REMARK Name = BDB036061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.073 0.143 0.705 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.713 0.415 -0.525 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.135 1.311 -1.426 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.082 1.922 -1.118 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.726 1.635 0.089 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.135 0.771 1.017 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.006 2.323 0.390 0.00 0.00 +0.247 C ATOM 8 N LIG 1 3.097 1.573 0.834 0.00 0.00 -0.297 N ATOM 9 C LIG 1 3.199 0.117 0.711 0.00 0.00 +0.112 C ATOM 10 C LIG 1 4.648 -0.385 0.655 0.00 0.00 +0.018 C ATOM 11 C LIG 1 5.454 0.128 1.865 0.00 0.00 +0.007 C ATOM 12 C LIG 1 5.064 1.542 2.306 0.00 0.00 +0.019 C ATOM 13 C LIG 1 4.303 2.298 1.227 0.00 0.00 +0.108 C ATOM 14 O LIG 1 2.044 3.541 0.227 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 15 C LIG 1 4.660 -1.921 0.545 0.00 0.00 +0.094 C BRANCH 15 16 ATOM 16 C LIG 1 6.021 -2.471 0.475 0.00 0.00 -0.097 C ATOM 17 C LIG 1 7.141 -2.902 0.465 0.00 0.00 -0.066 C BRANCH 17 18 ATOM 18 C LIG 1 8.492 -3.367 0.502 0.00 0.00 +0.030 A ATOM 19 C LIG 1 9.550 -2.475 0.488 0.00 0.00 -0.003 A ATOM 20 C LIG 1 9.541 -0.986 0.400 0.00 0.00 +0.146 C ATOM 21 N LIG 1 10.957 -0.655 0.507 0.00 0.00 -0.282 N ATOM 22 C LIG 1 11.760 -1.783 0.562 0.00 0.00 +0.248 C ATOM 23 O LIG 1 12.972 -1.835 0.621 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 10.861 -2.943 0.562 0.00 0.00 +0.043 A ATOM 25 C LIG 1 11.173 -4.285 0.652 0.00 0.00 +0.013 A ATOM 26 C LIG 1 10.110 -5.191 0.663 0.00 0.00 +0.002 A ATOM 27 C LIG 1 8.779 -4.735 0.591 0.00 0.00 +0.017 A BRANCH 21 28 ATOM 28 C LIG 1 11.490 0.708 0.480 0.00 0.00 +0.163 C ATOM 29 C LIG 1 10.463 1.749 0.018 0.00 0.00 +0.240 C ATOM 30 O LIG 1 10.042 1.804 -1.138 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 9.895 2.530 0.995 0.00 0.00 -0.255 N ATOM 32 H LIG 1 9.145 3.131 0.675 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 9.913 2.286 2.343 0.00 0.00 +0.219 C ATOM 34 O LIG 1 9.058 2.769 3.081 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 10.969 1.333 2.853 0.00 0.00 +0.098 C ATOM 36 C LIG 1 12.076 1.125 1.831 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 17 18 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 7 BRANCH 2 37 ATOM 37 N LIG 1 -2.942 -0.243 -0.750 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -3.193 -0.876 0.004 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.852 -0.033 -1.765 0.00 0.00 +0.235 C ATOM 40 O LIG 1 -3.705 0.720 -2.724 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.147 -0.877 -1.605 0.00 0.00 +0.149 C ATOM 42 C LIG 1 -5.849 -0.606 -0.251 0.00 0.00 +0.061 C ATOM 43 C LIG 1 -7.301 -0.202 -0.640 0.00 0.00 +0.037 C ATOM 44 C LIG 1 -7.984 0.707 0.346 0.00 0.00 -0.017 A ATOM 45 C LIG 1 -9.272 0.239 0.598 0.00 0.00 +0.032 A ATOM 46 C LIG 1 -10.138 0.932 1.427 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -9.679 2.101 2.032 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -8.386 2.578 1.786 0.00 0.00 +0.020 A ATOM 49 CL LIG 1 -10.723 2.982 3.082 0.00 0.00 -0.083 Cl ATOM 50 N LIG 1 -9.614 -0.933 -0.119 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -10.311 -0.698 -0.825 0.00 0.00 +0.146 HD ATOM 52 C LIG 1 -7.529 1.881 0.929 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -8.330 -1.370 -0.719 0.00 0.00 +0.115 C ATOM 54 C LIG 1 -7.045 0.480 -2.011 0.00 0.00 +0.068 C ATOM 55 N LIG 1 -6.131 -0.488 -2.651 0.00 0.00 -0.301 NA ATOM 56 H LIG 1 -5.612 -0.028 -3.409 0.00 0.00 +0.123 HD BRANCH 42 57 ATOM 57 C LIG 1 -5.655 -1.669 0.818 0.00 0.00 -0.005 A ATOM 58 C LIG 1 -5.467 -1.275 2.155 0.00 0.00 +0.145 A ATOM 59 F LIG 1 -5.418 0.033 2.450 0.00 0.00 -0.204 F ATOM 60 C LIG 1 -5.284 -2.215 3.171 0.00 0.00 +0.076 A ATOM 61 CL LIG 1 -5.016 -1.711 4.795 0.00 0.00 -0.081 Cl ATOM 62 C LIG 1 -5.282 -3.575 2.869 0.00 0.00 +0.023 A ATOM 63 C LIG 1 -5.472 -3.987 1.552 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -5.659 -3.044 0.535 0.00 0.00 +0.007 A ENDBRANCH 42 57 BRANCH 54 65 ATOM 65 C LIG 1 -8.293 0.764 -2.877 0.00 0.00 +0.025 C BRANCH 65 66 ATOM 66 C LIG 1 -8.165 1.844 -3.993 0.00 0.00 -0.036 C ATOM 67 C LIG 1 -9.506 1.888 -4.756 0.00 0.00 +0.010 C ATOM 68 C LIG 1 -7.916 3.233 -3.381 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -7.052 1.533 -5.001 0.00 0.00 +0.010 C ENDBRANCH 65 66 ENDBRANCH 54 65 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 1 71 ATOM 70 C LIG 1 -1.189 -0.966 2.819 0.00 0.00 +0.277 C ATOM 71 O LIG 1 -1.734 -0.745 1.523 0.00 0.00 -0.493 OA ENDBRANCH 1 71 TORSDOF 11